Information card for entry 7221962

Structure parameters

• Formula: C36 H48 O16
• Calculated formula: C36 H48 O16
• SMILES: O=c1c(O[C@@H]2O[C@H]([C@H](O)[C@@H](O)[C@H]2O)C)c(c2ccc(OC)cc2)oc2c(c(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)cc(O)c12)CC=C(C)C.OCCC
• Title of publication: Versatile solid modifications of icariin: structure, properties and form transformation
• Authors of publication: Jia, Lina; Zhang, Qi; Wang, Jian-Rong; Mei, Xuefeng
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 39
• Pages of publication: 7500
• a: 9.74 ± 0.0003 Å
• b: 22.9011 ± 0.0007 Å
• c: 31.3079 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6983.4 ± 0.4 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No